1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate

C21H26O6 — CID 102074250

IUPAC1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2C)C(C(=O)OC)C1
InChIInChI=1S/C21H26O6/c1-5-26-19(23)21(20(24)27-6-2)12-16(17(13-21)18(22)25-4)11-15-10-8-7-9-14(15)3/h7-11,17H,5-6,12-13H2,1-4H3/b16-11+
InChIKeyRWXGBWZGXNRLQN-LFIBNONCSA-N
MW374.43 g/mol
LogP3.07
Rot. Bonds6

About 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate

1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate (PubChem CID 102074250) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
PubChem CID102074250
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2C)C(C(=O)OC)C1
InChIInChI=1S/C21H26O6/c1-5-26-19(23)21(20(24)27-6-2)12-16(17(13-21)18(22)25-4)11-15-10-8-7-9-14(15)3/h7-11,17H,5-6,12-13H2,1-4H3/b16-11+
InChIKeyRWXGBWZGXNRLQN-LFIBNONCSA-N
XLogP3.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
diethyl 3-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 24949820
diethyl (3E)-3-[(2-methoxyphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 177457802
diethyl (3Z)-3-[(2-formylphenyl)methylidene]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102275271
diethyl 4-[(4-bromophenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969639
diethyl 8-bromo-4-(phenylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969634
diethyl (3Z)-3-[1-[benzyl(dimethyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 102074245
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969652
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate (CID 102074250) is 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C\c2ccccc2C)C(C(=O)OC)C1.
What is the InChIKey of 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate?
The InChIKey is RWXGBWZGXNRLQN-LFIBNONCSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-26-19(23)21(20(24)27-6-2)12-16(17(13-21)18(22)25-4)11-15-10-8-7-9-14(15)3/h7-11,17H,5-6,12-13H2,1-4H3/b16-11+.
What are the key properties of 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate?
1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate has a molecular weight of 374.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O'-diethyl 3-O-methyl (4E)-4-[(2-methylphenyl)methylidene]cyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 102074250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).